(2S,3R,4R)-3-benzoyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid

C14H15NO6 — CID 134931267

IUPAC(2S,3R,4R)-3-benzoyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESC[C@H]1C(=O)N[C@](CO)(C(=O)O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C14H15NO6/c1-8-10(14(7-16,13(19)20)15-11(8)17)21-12(18)9-5-3-2-4-6-9/h2-6,8,10,16H,7H2,1H3,(H,15,17)(H,19,20)/t8-,10-,14+/m1/s1
InChIKeyLDTNLTWRCYCDIG-PWZJLYFZSA-N
MW293.27 g/mol
LogP-0.21
Rot. Bonds4

About (2S,3R,4R)-3-benzoyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid

(2S,3R,4R)-3-benzoyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 134931267) has the molecular formula C14H15NO6 and a molecular weight of 293.27 g/mol. Its IUPAC name is (2S,3R,4R)-3-benzoyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R)-3-benzoyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid
PubChem CID134931267
Molecular FormulaC14H15NO6
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Name(2S,3R,4R)-3-benzoyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESC[C@H]1C(=O)N[C@](CO)(C(=O)O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C14H15NO6/c1-8-10(14(7-16,13(19)20)15-11(8)17)21-12(18)9-5-3-2-4-6-9/h2-6,8,10,16H,7H2,1H3,(H,15,17)(H,19,20)/t8-,10-,14+/m1/s1
InChIKeyLDTNLTWRCYCDIG-PWZJLYFZSA-N
XLogP-0.21
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3-benzoyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4R)-3-benzoyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid (CID 134931267) is (2S,3R,4R)-3-benzoyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R)-3-benzoyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R)-3-benzoyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid is C[C@H]1C(=O)N[C@](CO)(C(=O)O)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of (2S,3R,4R)-3-benzoyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is LDTNLTWRCYCDIG-PWZJLYFZSA-N. The full InChI is InChI=1S/C14H15NO6/c1-8-10(14(7-16,13(19)20)15-11(8)17)21-12(18)9-5-3-2-4-6-9/h2-6,8,10,16H,7H2,1H3,(H,15,17)(H,19,20)/t8-,10-,14+/m1/s1.
What are the key properties of (2S,3R,4R)-3-benzoyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid?
(2S,3R,4R)-3-benzoyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 293.27 g/mol, XLogP of -0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-benzoyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134931267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).